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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 385.4
BDBM67747

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein Wnt-3a


(Mus musculus)
BDBM67747
PNG
(2-(1-ethyl-2-methyl-5-benzimidazolyl)-5-(5-methyl-...)
Show SMILES CCn1c(C)nc2cc(ccc12)-c1nnc(o1)-c1c(C)onc1-c1ccccc1
Show InChI InChI=1S/C22H19N5O2/c1-4-27-14(3)23-17-12-16(10-11-18(17)27)21-24-25-22(28-21)19-13(2)29-26-20(19)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.59E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q25B012X
More data for this
Ligand-Target Pair
Zinc finger protein GLI1


(Mus musculus)
BDBM67747
PNG
(2-(1-ethyl-2-methyl-5-benzimidazolyl)-5-(5-methyl-...)
Show SMILES CCn1c(C)nc2cc(ccc12)-c1nnc(o1)-c1c(C)onc1-c1ccccc1
Show InChI InChI=1S/C22H19N5O2/c1-4-27-14(3)23-17-12-16(10-11-18(17)27)21-24-25-22(28-21)19-13(2)29-26-20(19)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 7.36E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2862F26
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67747
PNG
(2-(1-ethyl-2-methyl-5-benzimidazolyl)-5-(5-methyl-...)
Show SMILES CCn1c(C)nc2cc(ccc12)-c1nnc(o1)-c1c(C)onc1-c1ccccc1
Show InChI InChI=1S/C22H19N5O2/c1-4-27-14(3)23-17-12-16(10-11-18(17)27)21-24-25-22(28-21)19-13(2)29-26-20(19)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 8.42E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67747
PNG
(2-(1-ethyl-2-methyl-5-benzimidazolyl)-5-(5-methyl-...)
Show SMILES CCn1c(C)nc2cc(ccc12)-c1nnc(o1)-c1c(C)onc1-c1ccccc1
Show InChI InChI=1S/C22H19N5O2/c1-4-27-14(3)23-17-12-16(10-11-18(17)27)21-24-25-22(28-21)19-13(2)29-26-20(19)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 8.53E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67747
PNG
(2-(1-ethyl-2-methyl-5-benzimidazolyl)-5-(5-methyl-...)
Show SMILES CCn1c(C)nc2cc(ccc12)-c1nnc(o1)-c1c(C)onc1-c1ccccc1
Show InChI InChI=1S/C22H19N5O2/c1-4-27-14(3)23-17-12-16(10-11-18(17)27)21-24-25-22(28-21)19-13(2)29-26-20(19)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 8.53E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair